(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride

C19H28ClF3O8S — CID 127028056

IUPAC(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](OCc1ccccc1C(F)(F)F)[C@H](O)[C@@H](O)CO.[Cl-]
InChIInChI=1S/C19H28F3O8S.ClH/c20-19(21,22)11-4-2-1-3-10(11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/m0./s1
InChIKeyOTNFSAADNSJUDA-FEFVVEBNSA-M
MW508.94 g/mol
LogP-4.62
Rot. Bonds10

About (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride

(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride (PubChem CID 127028056) has the molecular formula C19H28ClF3O8S and a molecular weight of 508.94 g/mol. Its IUPAC name is (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride.

Molecular Properties

Compound Name(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride
PubChem CID127028056
Molecular FormulaC19H28ClF3O8S
Molecular Weight508.94 g/mol
Exact Mass508.11
IUPAC Name(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](OCc1ccccc1C(F)(F)F)[C@H](O)[C@@H](O)CO.[Cl-]
InChIInChI=1S/C19H28F3O8S.ClH/c20-19(21,22)11-4-2-1-3-10(11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/m0./s1
InChIKeyOTNFSAADNSJUDA-FEFVVEBNSA-M
XLogP-4.62
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.94
LogP ≤ 5-4.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate
CID 54583811
(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride
CID 127028057
(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride
CID 127028058
(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride
CID 127041225
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[2-(trifluoromethyl)phenyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343067
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343259
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343456
(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiolan-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73554455
(3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol
CID 134927398
1-Octylsulfanyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-ol
CID 21423814
(3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59278923
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59278941

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride?
The IUPAC name of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride (CID 127028056) is (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride.
What is the SMILES notation for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride?
The canonical SMILES for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride is OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](OCc1ccccc1C(F)(F)F)[C@H](O)[C@@H](O)CO.[Cl-].
What is the InChIKey of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride?
The InChIKey is OTNFSAADNSJUDA-FEFVVEBNSA-M. The full InChI is InChI=1S/C19H28F3O8S.ClH/c20-19(21,22)11-4-2-1-3-10(11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/m0./s1.
What are the key properties of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride?
(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride has a molecular weight of 508.94 g/mol, XLogP of -4.62, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[2-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride is sourced from PubChem (CID 127028056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).